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Concept

Degrees of freedom (physics and chemistry)

Related publications (17)

Emergent thermophoretic behavior in chemical reaction systems

Paolo De Los Rios, Daniel Maria Busiello, Shiling Liang

Exposing a solution to a temperature gradient can lead to the accumulation of particles on either the cold or warm side. This phenomenon is known as thermophoresis, and its microscopic origin is still debated. Here, we show that thermophoresis can be obser ...

IOP Publishing Ltd2022

Anti-Jahn-Teller effect induced ultrafast insulator to metal transition in perovskite BaBiO3

Changpeng Lin

The Jahn-Teller (JT) effect involves the ions M with a degenerate electronic state distorting the corner-sharing MO6 octahedra to lift the degeneracy, inducing strong coupling of electrons to lattice, and mediating the exotic properties in perovskite oxide ...

NATURE PORTFOLIO2022

Mass-Zero constrained dynamics and statistics for the shell model in magnetic field

Sara Bonella, Alessandro Coretti, David Daniel Girardier

In several domains of physics, including first principle simulations and classical models for polarizable systems, the minimization of an energy function with respect to a set of auxiliary variables must be performed to define the dynamics of physical degr ...

EDP Sciences, Springer2021

Infinitesimal asphericity changes the universality of the jamming transition

Matthieu Wyart

The jamming transition of non-spherical particles is fundamentally different from the spherical case. Non-spherical particles are hypostatic at their jamming points, while isostaticity is ensured in the case of the jamming of spherical particles. This stru ...

IOP PUBLISHING LTD2020

Semi-Rigidity of Through-Tenon Joints under Tension and Shear Loads and Perpendicular-to-Grain Compression

Yves Weinand, Aryan Rezaei Rad, Anh Chi Nguyen

This report presents the results of experimental tests performed on through-tenon joints used in double-layered and double-curved timber plate shells recently developed. Three tests were carried out to determine the semi-rigidity of these wood-wood connect ...

Laboratory for Timber Constructions IBOIS2019

Anomalous Effects of Velocity Rescaling Algorithms: The Flying Ice Cube Effect Revisited

Berend Smit, Seyedmohamad Moosavi

The flying ice cube effect is a molecular dynamics simulation artifact in which the use of velocity rescaling thermostats sometimes causes violation of the equipartition theorem, affecting both structural and dynamic properties. The reason for this artifac ...

2018

Synthesis of nanocrystalline ZnO by the thermal decomposition of [Zn(H2O)(O2C5H7)(2)] in isoamyl alcohol

Thomas Maeder

It was studied how the conditions of heat treatment of a [Zn(H2O)(O2C5H7)(2)] solution in isoamyl alcohol at 120-140A degrees C for 2-60 min affect the precursor decomposition mechanism and the characteristics of the obtained nanocrystalline zinc oxide. In ...

Maik Nauka/Interperiodica/Springer2017

Energetics and thermodynamics of α-iron from first-principles and machine-learning potentials

Daniele Dragoni

Iron is a material of fundamental importance in the industrial and economic processes of our society as it is the major constituent of steels. With advances in computational science, much progress has been made in the understanding of the microscopic mecha ...

EPFL2016

Vertical take-off and landing aerial vehicle

Dario Floreano, Jean-Christophe Zufferey, Adrien Briod, Przemyslaw Mariusz Kornatowski, Adam Klaptocz, Ludovic Daler, Arnaud Garnier

A VTOL (vertical take-off and landing) aerial flying vehicle comprising an inner frame, a gimbal system and an outer frame, the inner frame comprising a propulsion system and a control system, the propulsion system being able to generate a lift force. The ...

2014

On-the-fly ab initio semiclassical dynamics: Identifying degrees of freedom essential for emission spectra of oligothiophenes

Jiri Vanicek, Miroslav Sulc, Marius Wehrle

Vibrationally resolved spectra provide a stringent test of the accuracy of theoretical calculations. We combine the thawed Gaussian approximation (TGA) with an on-the-fly ab initio (OTF-AI) scheme to calculate the vibrationally resolved emission spectra of ...

American Institute of Physics2014

Role of high-order electromechanical coupling terms in thermodynamics of ferroelectric thin films

Alexander Tagantsev, Alexander Kvasov

Currently used methods for the description of thermodynamics of ferroelectric thin films (Landau theory or ab initio based Monte Carlo simulations) are based on an energy expansion in terms of internal degrees of freedom. It was shown that these methods ca ...

American Physical Society2013

BOLD correlates of EEG topography reveal rapid resting-state network dynamics

Dimitri Nestor Alice Van De Ville

Resting-state functional connectivity studies with fMRI showed that the brain is intrinsically organized into large-scale functional networks for which the hemodynamic signature is stable for about 10 s. Spatial analyses of the topography of the spontaneou ...

Elsevier2010

Ultrafast Optical and X-ray Absorption Studies of Solvation Dynamics

Van Thai Pham

Solvation dynamics, the process of solvent reorganization upon electronic excitation of a solute, is central to our understanding chemical reactions in liquid phase. Ultrafast optical studies of solvation dynamics have so far been carried out on polyatomic ...

EPFL2010

Looping probabilities of elastic chains: A path integral approach

John Maddocks, Ludovica Cotta-Ramusino

We consider an elastic chain at thermodynamic equilibrium with a heat bath, and derive an approximation to the probability density function, or pdf, governing the relative location and orientation of the two ends of the chain. Our motivation is to exploit ...

2010

On the parameterization of rigid base and basepair models of DNA from molecular dynamics simulations

John Maddocks

A method is described to extract a complete set of sequence-dependent material parameters for rigid base and basepair models of DNA in solution from atomistic molecular dynamics simulations. The method is properly consistent with equilibrium statistical me ...

2009

Quantum state-resolved studies of direct and precursor-mediated dissociative chemisorption of silane on Si(100)

Thanh Tung Dang

In this work, I present the results of my studies on the state-resolved reactivity of silane (SiH4) on the Si(100)-(2x1) surface. The results demonstrate a co-existence of both a direct and a precursor mediated mechanisms for the dissociative chemisorption ...

EPFL2007

Equilibrium island-size distribution in one dimension

Klaus Kern, Harald Brune, Pietro Gambardella

We derive an analytical expression for the size distribution of monoatomic wires in the framework of a one-dimensional lattice gas model at thermodynamic equilibrium. The theoretical results are compared with the size distribution of one-dimensional Ag wir ...

2006